Author: Frank Jensen

Publisher: John Wiley & Sons

ISBN: 1118825950

Category: Science

Page: 664

View: 5543

Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields Tight-binding DFT More extensive DFT functionals, excited states and time dependent molecular properties Accelerated Molecular Dynamics methods Tensor decomposition methods Cluster analysis Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3
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Introduction to the Theory and Applications of Molecular and Quantum Mechanics

Author: Errol G. Lewars

Publisher: Springer

ISBN: 3319309161

Category: Science

Page: 728

View: 8579

This is the third edition of the successful text-reference book that covers computational chemistry. It features changes to the presentation of key concepts and includes revised and new material with several expanded exercises at various levels such as 'harder questions' for those ready to be tested in greater depth - this aspect is absent from other textbooks in the field. Although introductory and assuming no prior knowledge of computational chemistry, it covers the essential aspects of the subject. There are several introductory textbooks on computational chemistry; this one is (as in its previous editions) a unique textbook in the field with copious exercises (and questions) and solutions with discussions. Noteworthy is the fact that it is the only book at the introductory level that shows in detail yet clearly how matrices are used in one important aspect of computational chemistry. It also serves as an essential guide for researchers, and as a reference book.
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An Introduction to Numerical Analysis

Author: Anthony C. Norris

Publisher: John Wiley & Sons

ISBN: 9780471279495

Category: Science

Page: 454

View: 2435

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An Interactive Introduction to Basis Set Theory

Author: Charles M. Quinn

Publisher: Elsevier

ISBN: 9780080488530

Category: Science

Page: 237

View: 7298

Computational Quantum Chemistry removes much of the mystery of modern computer programs for molecular orbital calculations by showing how to develop Excel spreadsheets to perform model calculations and investigate the properties of basis sets. Using the book together with the CD-ROM provides a unique interactive learning tool. In addition, because of the integration of theory with working examples on the CD-ROM, the reader can apply advanced features available in the spreadsheet to other applications in chemistry, physics, and a variety of disciplines that require the solution of differential equations. This book and CD-ROM makes a valuable companion for instructors, course designers, and students. It is suitable for direct applications in practical courses in theoretical chemistry and atomic physics, as well as for teaching advanced features of Excel in IT courses.
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Theories and Models

Author: Christopher J. Cramer

Publisher: John Wiley & Sons

ISBN: 1118712277

Category: Science

Page: 624

View: 4645

Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.
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Author: Joshua Schrier

Publisher: University Science Books

ISBN: 9781938787904

Category: Science

Page: 520

View: 6474

This book will revolutionize the way physical chemistry is taught by bridging the gap between the traditional "solve a bunch of equations for a very simple model" approach and the computational methods that are used to solve research problems. While some recent textbooks include exercises using pre-packaged Hartree-Fock/DFT calculations, this is largely limited to giving students a proverbial black box. The DIY (do-it-yourself) approach taken in this book helps student gain understanding by building their own simulations from scratch. The reader of this book should come away with the ability to apply and adapt these techniques in computational chemistry to his or her own research problems, and have an enhanced ability to critically evaluate other computational results. This book is mainly intended to be used in conjunction with an existing physical chemistry text, but it is also well suited as a stand-alone text for upper level undergraduate or intro graduate computational chemistry courses.
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The First Forty Years

Author: Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria

Publisher: Elsevier

ISBN: 0080456243

Category: Science

Page: 1336

View: 6854

Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists. * Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry * Is the perfect introduction to the field
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Author: Jeremy Harvey

Publisher: N.A

ISBN: 9780198755500

Category:

Page: 160

View: 3691

The renowned Oxford Chemistry Primers series, which provides focused introductions to a range of important topics in chemistry, has been refreshed and updated to suit the needs of today's students, lecturers, and postgraduate researchers. The rigorous, yet accessible, treatment of each subject area is ideal for those wanting a primer in a given topic to prepare them for more advanced study orresearch.Computational Chemistry provides a user-friendly introduction to this powerful way of characterizing and modelling chemical systems. This primer provides the perfect introduction to the subject, leading the reader through thebasic principles before showing a variety of ways in which computational chemistry is applied in practice to study real molecules, all illustrated by frequent examples.
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Author: Alan Hinchliffe

Publisher: John Wiley & Sons

ISBN: 1119964814

Category: Science

Page: 428

View: 3151

A concise, basic introduction to modelling and computational chemistry which focuses on the essentials, including MM, MC, and MD, along with a chapter devoted to QSAR and Discovery Chemistry. Includes supporting website featuring background information, full colour illustrations, questions and answers tied into the text,Visual Basic packages and many realistic examples with solutions Takes a hands-on approach, using state of the art software packages G03/W and/or Hyperchem, Gaussian .gjf files and sample outputs. Revised with changes in emphasis and presentation to appeal to the modern student.
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A Practical Guide for Applying Techniques to Real World Problems

Author: David Young

Publisher: John Wiley & Sons

ISBN: 0471458430

Category: Science

Page: 408

View: 4394

A practical, easily accessible guide for bench-top chemists, thisbook focuses on accurately applying computational chemistrytechniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics incomputational chemistry. Focuses on when and how to apply different computationaltechniques. Addresses computational chemistry connections to biochemicalsystems and polymers. Provides a prioritized list of methods for attacking difficultcomputational chemistry problems, and compares advantages anddisadvantages of various approximation techniques. Describes how the choice of methods of software affectsrequirements for computer memory and processing time.
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Numerik, Algorithmen, Parallelisierung, Anwendungen

Author: Michael Griebel,Stephan Knapek,Gerhard Zumbusch,Attila Caglar

Publisher: Springer-Verlag

ISBN: 364218779X

Category: Mathematics

Page: 480

View: 7303

Das Buch behandelt Methoden des wissenschaftlichen Rechnens in der Moleküldynamik, einem Bereich, der in vielen Anwendungen der Chemie, der Biowissenschaften, der Materialwissenschaften, insbesondere der Nanotechnologie, sowie der Astrophysik eine wichtige Rolle spielt. Es führt in die wichtigsten Simulationstechniken zur numerischen Behandlung der Newtonschen Bewegungsgleichungen ein. Der Schwerpunkt liegt hierbei auf der schnellen Auswertung kurz- und langreichweitiger Kräfte mittels Linked Cell-, P$/\3$M-, Baum- und Multipol-Verfahren, sowie deren paralleler Implementierung und Lastbalancierung auf Rechensystemen mit verteiltem Speicher. Die einzelnen Kapitel beinhalten darüberhinaus detailierte Hinweise, um die Verfahren Schritt für Schritt in ein Programmpaket umzusetzen. In zahlreichen farbigen Abbildungen werden Simulationsergebnisse für eine Reihe von Anwendungen präsentiert.
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Mit Anwendungen auf die Quantenchemie

Author: Walter Heitler

Publisher: Springer-Verlag

ISBN: 3663023907

Category: Juvenile Nonfiction

Page: 148

View: 9521

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Author: Stephan P. A. Sauer

Publisher: OUP Oxford

ISBN: 0191621005

Category: Science

Page: 320

View: 3241

This is a textbook on the theory and calculation of molecular electromagnetic and spectroscopic properties designed for a one-semester course with lectures and exercise classes. The idea of the book is to provide thorough background knowledge for the calculation of electromagnetic and spectroscopic properties of molecules with modern quantum chemical software packages. The book covers the derivation of the molecular Hamiltonian in the presence of electromagnetic fields, and of time-independent and time-dependent perturbation theory in the form of response theory. It defines many molecular properties and spectral parameters and gives an introduction to modern computational chemistry methods.
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An Introduction to the Quantum Chemistry of Polymers and Its Applications

Author: Jean-Marie André,Joseph Delhalle,Jean-Luc Brédas

Publisher: World Scientific

ISBN: 9814507229

Category:

Page: 392

View: 5923

This book is intended for those who are interested in understanding the electronic structure and properties of polymers. The scope of the book is to provide the non-specialist reader with a comprehensive and unified description: (i) of quantum mechanical methods, mainly originating from quantum chemistry, to calculate the electronic properties of polymers, (ii) of their use for interpreting and predicting results in fields where the electronic structure is playing an important role, like the electrical conductivity and the non linear optical properties of conjugated polymers. It will also serve as a reference book to lecture graduate students on the electronic structure of polymers or more generally of quasi-one dimensional materials. In this framework, it is worth stressing that the quantum theory of polymers bridges the gap between chemistry and physics. Since no book of this kind involving a strong interaction between theoretical and experimental concepts is available at the moment, it will also meet a need for a timely monograph in a field of important and fast growing interest. Contents:The Band Theory of PolymersThe Computational Machinery of Band Theory of PolymersQuantum Approach to Electrical Conduction Phenomena in Conjugated Organic PolymersQuantum Chemistry Aided Design of Chains for Optoelectronics Readership: Theoretical chemists, physicists, materials scientists, solid state physicists, condensed matter physicists and physical chemists. Keywords:Quantum Chemistry;Polymers;Ab Initio Calculations;Novel Materials;Conducting Polymers;Semiconducting Polymers;Nonlinear Optics;Electron Spectroscopy;Organic Solid State;Electronic Structure of Polymers;Conjugated Polymers;Ab Initio Methods;Semiempirical Methods;Band Structure Calculations;Valence Effective Hamiltonian MethodReview: “… offers a good review of quantum mechanics as applied to the study of the electronic and optical properties of polymers … the discussions are clear and concise and easily understood. As high-performance computers become more available, calculations of the type described in this book will become an integral part of advanced materials research.” American Scientist
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Author: Andrew R. Leach,V.J. Gillet

Publisher: Springer

ISBN: 1402062915

Category: Science

Page: 255

View: 6481

This book aims to provide an introduction to the major techniques of chemoinformatics. It is the first text written specifically for this field. The first part of the book deals with the representation of 2D and 3D molecular structures, the calculation of molecular descriptors and the construction of mathematical models. The second part describes other important topics including molecular similarity and diversity, the analysis of large data sets, virtual screening, and library design. Simple illustrative examples are used throughout to illustrate key concepts, supplemented with case studies from the literature.
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With Applications to Chemical Engineering

Author: Kuo-Tsung Yu,Xigang Yuan

Publisher: Springer

ISBN: 9811024987

Category: Science

Page: 417

View: 4506

This book offers an easy-to-understand introduction to the computational mass transfer (CMT) method. On the basis of the contents of the first edition, this new edition is characterized by the following additional materials. It describes the successful application of this method to the simulation of the mass transfer process in a fluidized bed, as well as recent investigations and computing methods for predictions for the multi-component mass transfer process. It also demonstrates the general issues concerning computational methods for simulating the mass transfer of the rising bubble process. This new edition has been reorganized by moving the preparatory materials for Computational Fluid Dynamics (CFD) and Computational Heat Transfer into appendices, additions of new chapters, and including three new appendices on, respectively, generalized representation of the two-equation model for the CMT, derivation of the equilibrium distribution function in the lattice-Boltzmann method, and derivation of the Navier-Stokes equation using the lattice-Boltzmann model. This book is a valuable resource for researchers and graduate students in the fields of computational methodologies for the numerical simulation of fluid dynamics, mass and/or heat transfer involved in separation processes (distillation, absorption, extraction, adsorption etc.), chemical/biochemical reactions, and other related processes.
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Author: Bernd Michael Rode,Thomas S. Hofer,Michael D. Kugler

Publisher: Wiley-VCH

ISBN: 9783527317738

Category: Science

Page: 195

View: 697

This textbook does away with the classic, unimaginative approach and comes straight to the point with a bare minimum of mathematics -- emphasizing the understanding of concepts rather than presenting endless strings of formulae. It nonetheless covers all important aspects of computational chemistry, such as - vector space theory - quantum mechanics - approximation methods - theoretical models - and computational methods. Throughout the chapters, mathematics are differentiated by necessity for understanding - fundamental formulae, and all the others. All formulae are explained step by step without omission, but the non-vital ones are marked and can be skipped by those who do not relish complex mathematics. The reader will find the text a lucid and innovative introduction to theoretical and computational chemistry, with food for thought given at the end of each chapter in the shape of several questions that help develop understanding of the concepts. What the reader will not find in this book are condescending sentences such as, 'From (formula A) and (formula M) it is obvious that (formula Z).'
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an introduction to SPARTAN

Author: Warren J. Hehre,W. Wayne Huang

Publisher: N.A

ISBN: 9780964349520

Category: Science

Page: 105

View: 1215

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